MMsINC Database Search


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MMsINC code: MMs02334510

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

O(C)c1cc2c(NCC2CCC(OCC)=O)cc1OC

InChI:

InChI=1/C15H21NO4/c1-4-20-15(17)6-5-10-9-16-12-8-14(19-3)13(18-2)7-11(10)12/h7-8,10,16H,4-6,9H2,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9557 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -2.1596	SlogP: 2.5562	Reactive groups: 1

Topological Properties
Globularity: 0.0499739	Sterimol/B1: 3.0007	Sterimol/B2: 3.96038	Sterimol/B3: 4.84067
Sterimol/B4: 5.84494	Sterimol/L: 17.8688

Surface and Volume Properties
Accessible surface: 551.943	Positive charged surface: 449.699	Negative charged surface: 102.244	Volume: 277.375
Hydrophobic surface: 435.141	Hydrophilic surface: 116.802

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.